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CHEMDIV-ZINC06919116

 MMsINC code: MMs01062693
Type: Neutral
Formula: C12H9ClO4S
SMILES:   Clc1ccc(S(=O)Cc2oc(cc2)C(O)=O)cc1
InChI:   InChI=1/C12H9ClO4S/c13-8-1-4-10(5-2-8)18(16)7-9-3-6-11(17-9)12(14)15/h1-6H,7H2,(H,14,15)/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=45.0346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.719 g/mol  logS: -4.05113  SlogP: 3.2054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0230611  Sterimol/B1: 3.00677  Sterimol/B2: 3.02501  Sterimol/B3: 3.02869
  Sterimol/B4: 5.01725  Sterimol/L: 16.5378 
 
 Surface and Volume Properties
  Accessible surface: 483.228  Positive charged surface: 230.587  Negative charged surface: 252.641  Volume: 234.5
  Hydrophobic surface: 321.295  Hydrophilic surface: 161.933
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01062694
CHEMDIV-ZINC06919116